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BDBM50148551

E3L046752
Internal ID: BDB046752
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046752/BDB046752.sdf
Basic Properties
Compound ID
E3L046752
Internal ID
BDB046752
Molecular formula
C14H15NO5
Molecular weight
277.276000
Exact mass
277.095023
XLogP
1.8672
TPSA
92.7000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
20 / 1
Activity summary
Kd unknown 4700.00000000 nM
1 activity record(s) imported
InChIKey
PWJDELWXDXEKFY-VOTSOKGWSA-N
SMILES
CCOc1ccc(C(C)=O)cc1NC(=O)/C=C/C(=O)O
Aliases
BDBM50148551 (preferred) (2E)-4-[(5-acetyl-2-ethoxyphenyl)amino]-4-oxobut-2-enoic acid (source_name) BDBM50148551 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50148551 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148551 Open - 10.1021/acs.jmedchem.5b00172 PMID: 26043365
PubChem CID1121011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(C)=O)cc1NC(=O)/C=C/C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046752/BDB046752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046752/BDB046752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046752/BDB046752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046752/BDB046752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046752/BDB046752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148551 Kd 4700 nM Low DOI: 10.1021/acs.jmedchem.5b00172
PMID: 26043365 		1